Details of the Drug

General Information of Drug (ID: DMOGHRS)

Drug Name
1,1-Dimethyl-5-oxa-spiro[2.4]heptan-4-one
Synonyms 5-Oxaspiro[2.4]heptan-4-one, 1,1-dimethyl-; 65652-09-7; CHEMBL97270
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 140.18
Logarithm of the Partition Coefficient (xlogp) 1.4
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C8H12O2
IUPAC Name
2,2-dimethyl-5-oxaspiro[2.4]heptan-4-one
Canonical SMILES
CC1(CC12CCOC2=O)C
InChI
InChI=1S/C8H12O2/c1-7(2)5-8(7)3-4-10-6(8)9/h3-5H2,1-2H3
InChIKey
KTGHZHGRFYRANW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10464406
TTD ID
D0K2CZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-1 (GABRA1) TT1MPAY GBRA1_HUMAN Inhibitor [1]
GABA(A) receptor beta-2 (GABRB2) TTZA1NY GBRB2_HUMAN Inhibitor [1]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Alpha-spirocyclopentyl- and alpha-spirocyclopropyl-gamma-butyrolactones: conformationally constrained derivatives of anticonvulsant and convulsant ... J Med Chem. 1994 Jan 21;37(2):275-86.